1-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 438882
• 分子式: C16H19F4N3O2
• 平均质量: 361.3345728
• 单一同位素质量: 361.14133974
• SMILES: C(c1cc(NC(=O)NC2(C(=O)NC)CCCCC2)c(cc1)F)(F)(F)F
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O2/c1-21-13(24)15(7-3-2-4-8-15)23-14(25)22-12-9-10(16(18,19)20)5-6-11(12)17/h5-6,9H,2-4,7-8H2,1H3,(H,21,24)(H2,22,23,25)
• InChIKey: CYLRRMBCMAHGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: 1-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)-N-methylcyclohexane-1-carboxamide
• 别名: 1-[({[2-fluoro-5-(trifluoromethyl)phenyl]amino}carbonyl)amino]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.360424
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.043771
• LogD (pH = 7.4): 3.0437264
• Log P: 3.0437715
• 摩尔折射率: 84.542 cm^3
• 极化性: 30.720812 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4